5-fluoro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine

• ChemBase编号: 476434
• 分子式: C13H12FN5O2
• 平均质量: 289.2650832
• 单一同位素质量: 289.09750287
• SMILES: n1c(noc1COC)CNc1c2c(F)cccc2ncn1
• Canonical SMILES: COCc1onc(n1)CNc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C13H12FN5O2/c1-20-6-11-18-10(19-21-11)5-15-13-12-8(14)3-2-4-9(12)16-7-17-13/h2-4,7H,5-6H2,1H3,(H,15,16,17)
• InChIKey: CYUJJZCUHHJNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 5-fluoro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine
• 别名: 5-fluoro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 15.068107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6285778
• LogD (pH = 7.4): 1.671925
• Log P: 1.6725076
• 摩尔折射率: 75.1577 cm^3
• 极化性: 27.83451 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.06
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5